3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene

C9H5BrCl2S — CID 131138182

IUPAC3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
SMILESClCc1cc2c(Br)csc2cc1Cl
InChIInChI=1S/C9H5BrCl2S/c10-7-4-13-9-2-8(12)5(3-11)1-6(7)9/h1-2,4H,3H2
InChIKeyWPZOIXZXJUWFOT-UHFFFAOYSA-N
MW296.02 g/mol
LogP5.06
Rot. Bonds1

About 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene

3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene (PubChem CID 131138182) has the molecular formula C9H5BrCl2S and a molecular weight of 296.02 g/mol. Its IUPAC name is 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
PubChem CID131138182
Molecular FormulaC9H5BrCl2S
Molecular Weight296.02 g/mol
Exact Mass293.87
IUPAC Name3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
SMILESClCc1cc2c(Br)csc2cc1Cl
InChIInChI=1S/C9H5BrCl2S/c10-7-4-13-9-2-8(12)5(3-11)1-6(7)9/h1-2,4H,3H2
InChIKeyWPZOIXZXJUWFOT-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.02
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
5-bromo-3,6-dichloro-1-benzothiophene
CID 131053565
5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 130884248
(3-bromo-5-methyl-1-benzothiophen-6-yl)methanol
CID 130870514
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
(6-chloro-3-methylsulfanyl-1-benzothiophen-5-yl)methanol
CID 130988003
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
[6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 130877236
5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene
CID 130840069
5-(chloromethyl)-3-fluoro-6-methoxy-1-benzothiophene
CID 130840050
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017
6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
CID 131145928

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene?
The IUPAC name of 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene (CID 131138182) is 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene.
What is the SMILES notation for 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene?
The canonical SMILES for 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene is ClCc1cc2c(Br)csc2cc1Cl.
What is the InChIKey of 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene?
The InChIKey is WPZOIXZXJUWFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2S/c10-7-4-13-9-2-8(12)5(3-11)1-6(7)9/h1-2,4H,3H2.
What are the key properties of 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene?
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene has a molecular weight of 296.02 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene is sourced from PubChem (CID 131138182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).